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Page 1
Discovering synthesis targets: general discussion.
Anker AS, Aspuru-Guzik A, Bechtel T, Bigi F, Briling KR, Das B, David N, Day GM, Deringer VL, Dyer M, Eardley-Brunt A, Evans ML, Evans R, Franklin BA, Ganose AM, George J, Goulding M, Hickey N, James G, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lam E, Lederbauer M, Lou Y, Martin J, Marulanda Bran A, Mathea M, Pickard CJ, Ruscic B, Ryder MR, Sabanza Gil V, Schwaller P, Segler MHS, Sun W, Tanovic S, Treyde W, Walsh A, Wu R. Anker AS, et al. Among authors: deringer vl. Faraday Discuss. 2025 Jan 14;256(0):639-663. doi: 10.1039/d4fd90064b. Faraday Discuss. 2025. PMID: 39692150 No abstract available.
Discovering trends in big data: general discussion.
Albornoz RV, Antypov D, Blanke G, Borges I Jr, Marulanda Bran A, Cheung J, Collins CM, David N, Day GM, Deringer VL, Draxl C, Eardley-Brunt A, Evans ML, Fairlamb I, Fieseler K, Franklin BA, George J, Grundy J, Johal J, Kalikadien AV, Kapil V, Kotopanov L, Kumar V, Kuttner C, Lederbauer M, Ojeda-Porras AC, Pang J, Parkes M, Pemberton M, Ruscic B, Ryder MR, Sakaushi K, Saleh G, Savoie BM, Schwaller P, Skjelstad BB, Sun W, Taniguchi T, Taylor CR, Torrisi S, Vishnoi S, Walsh A, Wu R. Albornoz RV, et al. Among authors: deringer vl. Faraday Discuss. 2025 Jan 14;256(0):520-550. doi: 10.1039/d4fd90063d. Faraday Discuss. 2025. PMID: 39692143 No abstract available.
Discovering structure-property correlations: general discussion.
Anker AS, Aspuru-Guzik A, Ben Mahmoud C, Bennett S, Briling KR, Changiarath A, Chong S, Collins CM, Cooper AI, Crusius D, Darmawan KK, Das B, David N, Day GM, Deringer VL, Duarte F, Eardley-Brunt A, Evans ML, Evans R, Fairlamb I, Franklin BA, Frey J, Ganose AM, Goulding M, Hafizi R, Hakkennes M, Hickey N, James G, Jelfs KE, Kalikadien AV, Kapil V, Koczor-Benda Z, Krammer F, Kulik HJ, Kumar V, Kuttner C, Lam E, Lou Y, Mante E, Martin J, Mroz AM, Nematiaram T, Pare CWP, Patra S, Proudfoot J, Ruscic B, Ryder MR, Sakaushi K, Saßmannshausen J, Savoie BM, Schneider N, Schwaller P, Skjelstad BB, Sun W, Szczypiński FT, Torrisi S, Ueltzen K, Vishnoi S, Walsh A, Wang X, Wilson C, Wu R, Zeitler J. Anker AS, et al. Among authors: deringer vl. Faraday Discuss. 2025 Jan 14;256(0):373-412. doi: 10.1039/d4fd90062f. Faraday Discuss. 2025. PMID: 39670482 No abstract available.
Discovering chemical structure: general discussion.
Aspuru-Guzik A, Bechtel T, Bernales V, Biggin PC, Bigi F, Borges I Jr, Briling KR, Cheung J, Collins CM, Darmawan KK, David N, Day GM, Deringer VL, Draxl C, Dyer M, Eardley-Brunt A, Evans R, Fairlamb I, Franklin BA, George J, Goulding M, Grundy J, Hafizi R, Hakkennes M, Hickey N, James G, Juraskova V, Kalikadien AV, Kapil V, Kulik HJ, Kumar V, Kuttner C, Lederbauer M, Lou Y, Mante E, Marsh L, Martin J, Middleton C, Nematiaram T, Pare CWP, Pasca B, Pickard CJ, Ruscic B, Ryder MR, Savoie BM, Sun W, Szczypiński FT, Taniguchi T, Torrisi S, Vishnoi S, Walsh A, Wang S. Aspuru-Guzik A, et al. Among authors: deringer vl. Faraday Discuss. 2025 Jan 14;256(0):177-220. doi: 10.1039/d4fd90061h. Faraday Discuss. 2025. PMID: 39665275 No abstract available.
Hyperparameter Optimization for Atomic Cluster Expansion Potentials.
Thomas du Toit DF, Zhou Y, Deringer VL. Thomas du Toit DF, et al. Among authors: deringer vl. J Chem Theory Comput. 2024 Nov 26;20(22):10103-10113. doi: 10.1021/acs.jctc.4c01012. Epub 2024 Nov 6. J Chem Theory Comput. 2024. PMID: 39503163 Free PMC article.
Data as the next challenge in atomistic machine learning.
Ben Mahmoud C, Gardner JLA, Deringer VL. Ben Mahmoud C, et al. Among authors: deringer vl. Nat Comput Sci. 2024 Jun;4(6):384-387. doi: 10.1038/s43588-024-00636-1. Nat Comput Sci. 2024. PMID: 38866969 No abstract available.
87 results